(E)-3-(2-chloroquinolin-3-yl)-2-cyanoprop-2-enethioamide

C13H8ClN3S — CID 779116

IUPAC(E)-3-(2-chloroquinolin-3-yl)-2-cyanoprop-2-enethioamide
SMILESN#C/C(=C\c1cc2ccccc2nc1Cl)C(N)=S
InChIInChI=1S/C13H8ClN3S/c14-12-9(6-10(7-15)13(16)18)5-8-3-1-2-4-11(8)17-12/h1-6H,(H2,16,18)/b10-6+
InChIKeyMXRBHOIFCGCPFI-UXBLZVDNSA-N
MW273.75 g/mol
LogP3.08
Rot. Bonds2

About (E)-3-(2-chloroquinolin-3-yl)-2-cyanoprop-2-enethioamide

(E)-3-(2-chloroquinolin-3-yl)-2-cyanoprop-2-enethioamide (PubChem CID 779116) has the molecular formula C13H8ClN3S and a molecular weight of 273.75 g/mol. Its IUPAC name is (E)-3-(2-chloroquinolin-3-yl)-2-cyanoprop-2-enethioamide.

Molecular Properties

Compound Name(E)-3-(2-chloroquinolin-3-yl)-2-cyanoprop-2-enethioamide
PubChem CID779116
Molecular FormulaC13H8ClN3S
Molecular Weight273.75 g/mol
Exact Mass273.01
IUPAC Name(E)-3-(2-chloroquinolin-3-yl)-2-cyanoprop-2-enethioamide
SMILESN#C/C(=C\c1cc2ccccc2nc1Cl)C(N)=S
InChIInChI=1S/C13H8ClN3S/c14-12-9(6-10(7-15)13(16)18)5-8-3-1-2-4-11(8)17-12/h1-6H,(H2,16,18)/b10-6+
InChIKeyMXRBHOIFCGCPFI-UXBLZVDNSA-N
XLogP3.08
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.75
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloroquinolin-3-yl)-2-cyanoprop-2-enethioamide?
The IUPAC name of (E)-3-(2-chloroquinolin-3-yl)-2-cyanoprop-2-enethioamide (CID 779116) is (E)-3-(2-chloroquinolin-3-yl)-2-cyanoprop-2-enethioamide.
What is the SMILES notation for (E)-3-(2-chloroquinolin-3-yl)-2-cyanoprop-2-enethioamide?
The canonical SMILES for (E)-3-(2-chloroquinolin-3-yl)-2-cyanoprop-2-enethioamide is N#C/C(=C\c1cc2ccccc2nc1Cl)C(N)=S.
What is the InChIKey of (E)-3-(2-chloroquinolin-3-yl)-2-cyanoprop-2-enethioamide?
The InChIKey is MXRBHOIFCGCPFI-UXBLZVDNSA-N. The full InChI is InChI=1S/C13H8ClN3S/c14-12-9(6-10(7-15)13(16)18)5-8-3-1-2-4-11(8)17-12/h1-6H,(H2,16,18)/b10-6+.
What are the key properties of (E)-3-(2-chloroquinolin-3-yl)-2-cyanoprop-2-enethioamide?
(E)-3-(2-chloroquinolin-3-yl)-2-cyanoprop-2-enethioamide has a molecular weight of 273.75 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloroquinolin-3-yl)-2-cyanoprop-2-enethioamide is sourced from PubChem (CID 779116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).